Hello,
I am trying to determine the structure band of a crystal with a rhombohedral structure. The atomic positions, which i have, are only given for the hexagonal structure. I have followed all instructions, which are mentioned in the guide, for lattice parameters and i have convert the hexagonal atomic positions by ? x hex2rhomb?. But the code doesn?t accept these new positions and again ask me to convert them in rhombohedral atomic positions. What can i do? Can you help me please and Thanks in advance. -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120210/9991557e/attachment-0001.htm>